TABLE OF CONTENTS
INTRODUCTION
&LR_INPUT
prefix | outdir | verbosity | itermax0 | itermax | extrapolation | epsil | units | start | end | increment | ipol | eels | td | eign_file
INTRODUCTION
Input data format: { } = optional, [ ] = it depends.
All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS
BEWARE: TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
Comment lines in namelists can be introduced by a "!", exactly as in
fortran code. Comments lines in ``cards'' can be introduced by
either a "!" or a "#" character in the first position of a line.
Structure of the input data:
===============================================================================
&LR_INPUT
...
/
Namelist: &LR_INPUT
|
|---|
|
This namelist is always needed !
| prefix |
CHARACTER |
| Default: |
'pwscf'
|
Sets the prefix for generated and read files. The files
generated by the ground state pw.x run should have this
same prefix.
|
| outdir |
CHARACTER |
| Default: |
'./'
|
The directory that contains the run critical files, which
include the files generated by ground state pw.x run.
|
| verbosity |
INTEGER |
| Default: |
1
|
This integer variable controls the amount of information
written to standard output.
|
| itermax0 |
INTEGER |
| Default: |
500
|
Number of Lanczos coefficients to be read from the file.
|
| itermax |
INTEGER |
| Default: |
500
|
The total number of Lanczos coefficients that will be
considered in the calculation of the polarizability/absorption
coefficient. If itermax > itermax0, the Lanczos coefficients
in between itermax0+1 and itermax will be extrapolated.
|
| extrapolation |
CHARACTER |
| Default: |
'no'
|
Sets the extrapolation scheme.
- 'osc' :
biconstant extrapolation
- 'constant' :
constant extrapolation
- 'no' :
no extrapolation.
|
| epsil |
REAL |
| Default: |
0.02
|
The broadening/damping term (in Rydberg units).
|
| units |
INTEGER |
| Default: |
0
|
The unit system used for the output and the start, end and increment
input parameters.
0 = Rydbergs, 1 = Electron volts and 2 = Nanometres per electron volts.
|
| start |
REAL |
| Default: |
0.0
|
The polarizability and the absorption coefficient are computed
starting from this value. In units set by the units variable.
|
| end |
REAL |
| Default: |
2.5
|
The polarizability and the absorption coefficient are computed
up to this value. In units set by the units variable.
|
| increment |
REAL |
| Default: |
0.001
|
Incremental step used to define the mesh between start and end.
In units set by the units variable.
|
| ipol |
INTEGER |
| Default: |
1
|
An integer variable that determines which element of the
dynamical polarizability will be computed:
1 -> alpha_xx(omega), 2 -> alpha_yy(omega), and
3 -> alpha_zz(omega). When set to 4, three Lanczos chains
are sequentially performed and the full polarizability
tensor and the absorption coefficient are computed.
|
| eels |
LOGICAL |
| Default: |
.false.
|
Must be set to .true. for EELS. EELS-specific operations
will be performed.
|
| td |
CHARACTER |
| Default: |
'lanczos'
|
When set to 'lanczos', a calculation of the spectrum is
performed using the Lanczos coefficients.
When set to 'davidson' or 'david', a calculation of the
spectrum is performed using the eigenvalues computed
using the Davidson algorithm. See the variable 'eign_file'.
|
| eign_file |
CHARACTER |
| Default: |
'pwscf.eigen'
|
The name of the file produced by the turbo_davidson.x code,
in which are written the eigenvalues.
|
|
|
|